5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-(3-hydroxyphenyl)-1,3-thiazolidine-2,4-dione

C25H20ClNO5S — CID 4753318

IUPAC5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-(3-hydroxyphenyl)-1,3-thiazolidine-2,4-dione
SMILESCCOc1cc(C=C2SC(=O)N(c3cccc(O)c3)C2=O)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C25H20ClNO5S/c1-2-31-22-12-17(8-11-21(22)32-15-16-6-9-18(26)10-7-16)13-23-24(29)27(25(30)33-23)19-4-3-5-20(28)14-19/h3-14,28H,2,15H2,1H3
InChIKeyPOQQUDIFTPOANZ-UHFFFAOYSA-N
MW481.96 g/mol
LogP6.26
Rot. Bonds7

About 5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-(3-hydroxyphenyl)-1,3-thiazolidine-2,4-dione

5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-(3-hydroxyphenyl)-1,3-thiazolidine-2,4-dione (PubChem CID 4753318) has the molecular formula C25H20ClNO5S and a molecular weight of 481.96 g/mol. Its IUPAC name is 5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-(3-hydroxyphenyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-(3-hydroxyphenyl)-1,3-thiazolidine-2,4-dione
PubChem CID4753318
Molecular FormulaC25H20ClNO5S
Molecular Weight481.96 g/mol
Exact Mass481.08
IUPAC Name5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-(3-hydroxyphenyl)-1,3-thiazolidine-2,4-dione
SMILESCCOc1cc(C=C2SC(=O)N(c3cccc(O)c3)C2=O)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C25H20ClNO5S/c1-2-31-22-12-17(8-11-21(22)32-15-16-6-9-18(26)10-7-16)13-23-24(29)27(25(30)33-23)19-4-3-5-20(28)14-19/h3-14,28H,2,15H2,1H3
InChIKeyPOQQUDIFTPOANZ-UHFFFAOYSA-N
XLogP6.26
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.96
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(5E)-3-(3-chlorophenyl)-5-[(3,4-diethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1332240
(5Z)-3-(2-chlorophenyl)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126063552
(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-(2-ethoxyphenyl)-1,3-thiazolidine-2,4-dione
CID 18837482
(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
CID 126236861
(5E)-3-(4-chlorophenyl)-5-[(4-ethoxy-3-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 87241484
3-(4-chlorophenyl)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2902485
(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-(2,6-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18838941
(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-(4-ethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18838877
(5E)-3-[(2R)-butan-2-yl]-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126024329
(5E)-3-[(4-chlorophenyl)methyl]-5-[[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126246576
(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione
CID 126012095
(5Z)-3-(2-chlorophenyl)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126064426

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-(3-hydroxyphenyl)-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-(3-hydroxyphenyl)-1,3-thiazolidine-2,4-dione (CID 4753318) is 5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-(3-hydroxyphenyl)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-(3-hydroxyphenyl)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-(3-hydroxyphenyl)-1,3-thiazolidine-2,4-dione is CCOc1cc(C=C2SC(=O)N(c3cccc(O)c3)C2=O)ccc1OCc1ccc(Cl)cc1.
What is the InChIKey of 5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-(3-hydroxyphenyl)-1,3-thiazolidine-2,4-dione?
The InChIKey is POQQUDIFTPOANZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClNO5S/c1-2-31-22-12-17(8-11-21(22)32-15-16-6-9-18(26)10-7-16)13-23-24(29)27(25(30)33-23)19-4-3-5-20(28)14-19/h3-14,28H,2,15H2,1H3.
What are the key properties of 5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-(3-hydroxyphenyl)-1,3-thiazolidine-2,4-dione?
5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-(3-hydroxyphenyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 481.96 g/mol, XLogP of 6.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-(3-hydroxyphenyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 4753318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).